ChemSpider 2D Image | 3-Methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-2-yl cyclohexanecarboxylate | C21H24O4

3-Methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-2-yl cyclohexanecarboxylate

  • Molecular FormulaC21H24O4
  • Average mass340.413 Da
  • Monoisotopic mass340.167450 Da
  • ChemSpider ID2236181

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-Methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-2-yl cyclohexanecarboxylate [ACD/IUPAC Name]
3-Methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-2-yl-cyclohexancarboxylat [German] [ACD/IUPAC Name]
Cyclohexanecarboxylate de 3-méthyl-6-oxo-7,8,9,10-tétrahydro-6H-benzo[c]chromén-2-yle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 7,8,9,10-tetrahydro-3-methyl-6-oxo-6H-dibenzo[b,d]pyran-2-yl ester [ACD/Index Name]
3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[2,1-c]chromen-2-yl cyclohexanecarboxylate
Cyclohexanecarboxylic acid 3-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-2-yl ester

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 523.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 267.6±28.5 °C
Index of Refraction: 1.587
Molar Refractivity: 93.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 5.18
ACD/BCF (pH 5.5): 5072.60
ACD/KOC (pH 5.5): 15624.16
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5072.60
ACD/KOC (pH 7.4): 15624.16
Polar Surface Area: 53 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 277.5±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-009  (Modified Grain method)
    Subcooled liquid VP: 1.78E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.7691
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5439 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.306E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -2.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9338
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7273  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8145  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5896
   Biowin6 (MITI Non-Linear Model):   0.4173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0875
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.37E-005 Pa (1.78E-007 mm Hg)
  Log Koa (Koawin est  ): 7.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.126 
       Octanol/air (Koa) model:  1.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.82 
       Mackay model           :  0.91 
       Octanol/air (Koa) model:  0.000831 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 416.0286 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.511 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   415.935028 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      3.968 Min
   Fraction sorbed to airborne particulates (phi): 0.865 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.152E+004
      Log Koc:  4.062 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.874 (BCF = 748)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      44.75  hours   (1.865 days)
    Half-Life from Model Lake :      642.9  hours   (26.79 days)

 Removal In Wastewater Treatment:
    Total removal:              63.41  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.37  percent
    Total to Air:                0.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00267         0.0597       1000       
   Water     13.4            900          1000       
   Soil      72.9            1.8e+003     1000       
   Sediment  13.8            8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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